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6-Amino-5-(2-hydroxybenzoyl)-3-methyl-1-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-1-ium
Cc1ccc(cc1)[n+]2c3c(cc(c(n3)N)C(=O)c4ccccc4O)c([nH]2)C
InChI=1S/C21H18N4O2/c1-12-7-9-14(10-8-12)25-21-16(13(2)24-25)11-17(20(22)23-21)19(27)15-5-3-4-6-18(15)26/h3-11H,1-2H3,(H3,22,23,24,26,27)/p+1
ZRLFLGWQXUVMQY-UHFFFAOYSA-O
CSID:1587403, http://www.chemspider.com/Chemical-Structure.1587403.html (accessed 19:09, May 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.19 (Adapted Stein & Brown method) Melting Pt (deg C): 244.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-013 (Modified Grain method) Subcooled liquid VP: 4.28E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.008 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.281E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -17.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5751 Biowin2 (Non-Linear Model) : 0.0849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1564 (months ) Biowin4 (Primary Survey Model) : 3.1027 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1729 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3553 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.71E-009 Pa (4.28E-011 mm Hg) Log Koa (Koawin est ): 22.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 526 Octanol/air (Koa) model: 1.98E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.9453 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.985E+005 Log Koc: 5.298 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.353 (BCF = 225.4) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 3.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.185E+016 hours (1.327E+015 days) Half-Life from Model Lake : 3.475E+017 hours (1.448E+016 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.51e-009 1.09 1000 Water 5.92 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 3.58e+003 hr
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